Structural transition of large lead monoxide clusters

Equilibrium geometries, energetics and stabilities of lead monoxide clusters (PbO)n (n = 5–15) have been investigated using the density functional theory with the hybrid B3LYP functional. The ground state of (PbO)n has the heterofullerene structure with n = 6–12. When n ⩾ 13, the most stable isomer has the stuffed cage structure which is more like a tiny nanoparticle. In particular, (PbO)4, (PbO)6, (PbO)9 and (PbO)13 are predicted as “magic” number clusters with remarkable stability. Moreover, it is predicted that the ground state structure of (PbO)13 can be distinguished by the infra-red spectrum.